1931994-81-8 (Zabedosertib,Zabedosertib)

CAS号:
1931994-81-8
中文名称:
Zabedosertib
英文名称:
Zabedosertib
分子式:
C20H21F3N4O4S
分子量:
470.4654
简介:
Zabedosertib (BAY 1834845) 是一种 IRAK4 抑制剂,具有免疫调节潜能。IRAK4 是一种参与 toll 样受体的先天免疫反应信号的蛋白激酶。

Zabedosertib(1931994-81-8)名称与标识符

名称

英文别名:
Zabedosertib;N-[6-(1-hydroxy-1-methyl-ethyl)-2-(2-methylsulfonylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;N1GRK350ZM;BAY1834845;N-[6-(2-hydroxypropan-2-yl)-2-(2-methylsulfonylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;Zabedosertib [INN];GTPL11415;BDBM395297;US10308634, Example 12;SB74225;BAY 1834845;D96922;2-Pyridinecarboxamide, N-(6-(1-hydroxy-1-methylethyl)-2-(2-(methyl;MS-28697;AKOS040755617;HY-139374;N-(6-(2-Hydroxypropan-2-yl)-2-(2-(methylsulfonyl)ethyl)-2H-indazol-5-yl)-6-(trifluoromethyl)picolinamide;1931994-81-8;MFCD32900903;N-(6-(2-HYDROXYPROPAN-2-YL)-2-(2-(METHANESULFONYL)ETHYL)-2H-INDAZOL-5-YL)-6-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXAMIDE;BAY-1834845;Zabedosertib?;N-(6-(1-Hydroxy-1-methylethyl)-2-(2-(methylsulfonyl)ethyl)-2H-indazol-5-yl)-6-(trifluoromethyl)-2-pyridinecarboxamide;N-(6-(2-Hydroxypropan-2-yl)-2-(2-(methanesulfonyl)ethyl)- 2H-indazol-5-yl)-6-(trifluoromethyl)pyridine-2- carboxamide;OQAMEEFUUFJZRS-UHFFFAOYSA-N;CS-0198831;SY323200;N-[6-(2-hydroxypropan-2-yl)-2-(2-methanesulfonylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;N-{6-(2-Hydroxypropan-2-yl)-2-[2-(methylsulphonyl)ethyl]-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide;UNII-N1GRK350ZM;EX-A5143;2-Pyridinecarboxamide, N-(6-(1-hydroxy-1-methylethyl)-2-(2-(methylsulfonyl)ethyl)-2H-indazol-5-yl)-6-(trifluoromethyl)-;2-Pyridinecarboxamide, N-[6-(1-hydroxy-1-methylethyl)-2-[2-(methylsulfonyl)ethyl]-2H-indazol-5-yl]-6-(trifluoromethyl)-;N-[6-(2-Hydroxy-2-propyl)-2-[2-(methylsulfonyl)ethyl]-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;N-(6-(2-hydroxypropan-2-yl)-2-(2-methylsulfonylethyl)indazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;DB-143840;SCHEMBL17785221;N-(6-(1-hydroxy-1-methyl-ethyl)-2-(2-methylsulfonylethyl)indazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;

标识符

MDL:
MFCD32900903
InChIKey:
OQAMEEFUUFJZRS-UHFFFAOYSA-N
Inchi:
1S/C20H21F3N4O4S/c1-19(2,29)13-10-15-12(11-27(26-15)7-8-32(3,30)31)9-16(13)25-18(28)14-5-4-6-17(24-14)20(21,22)23/h4-6,9-11,29H,7-8H2,1-3H3,(H,25,28)
SMILES:
S(C([H])([H])[H])(C([H])([H])C([H])([H])N1C([H])=C2C([H])=C(C(=C([H])C2=N1)C(C([H])([H])[H])(C([H])([H])[H])O[H])N([H])C(C1C([H])=C([H])C([H])=C(C(F)(F)F)N=1)=O)(=O)=O

Zabedosertib(1931994-81-8)物化性质

计算特性

  • 精确分子量 : 470.12356082g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 6
  • 同位素质量 : 470.12356082g/mol
  • 重原子数量 : 32
  • 复杂度 : 787
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.2
  • 拓扑分子极性表面积 : 123

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